LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.8399400 3.8399400 3.8399400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8399400 3.8399400 3.8399400) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8399400 3.8399400 3.8399400) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_101997554790_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.082 | 5.082 | 5.082 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.83994 0 3.83994 0 3.83994 -0.83497478 -42323.228 -42323.228 -42323.228 -42323.228 -42323.228 0 0 0 Loop time of 9.853e-06 on 1 procs for 0 steps with 1 atoms 131.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.853e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63.0000 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18.0000 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 18.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.834974781924755 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5826500 3.5826500 3.5826500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5826500 3.5826500 3.5826500) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5826500 3.5826500 3.5826500) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.082 | 5.082 | 5.082 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.58265 0 3.58265 0 3.58265 -1.1935405 -68297.101 -68297.101 -68297.101 -68297.101 -68297.101 0 0 0 Loop time of 6.806e-06 on 1 procs for 0 steps with 1 atoms 293.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.806e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63.0000 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26.0000 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 26.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.19354048022654 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.4231920 3.4231920 3.4231920 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4231920 3.4231920 3.4231920) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4231920 3.4231920 3.4231920) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.082 | 5.082 | 5.082 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.423192 0 3.423192 0 3.423192 -1.4832529 -91123.473 -91123.473 -91123.473 -91123.473 -91123.473 0 0 0 Loop time of 9.683e-06 on 1 procs for 0 steps with 1 atoms 247.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.683e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63.0000 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26.0000 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 26.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.48325285173839 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.3073370 3.3073370 3.3073370 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3073370 3.3073370 3.3073370) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3073370 3.3073370 3.3073370) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.082 | 5.082 | 5.082 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.307337 0 3.307337 0 3.307337 -1.7310137 -111264.07 -111264.07 -111264.07 -111264.07 -111264.07 0 0 0 Loop time of 1.5395e-05 on 1 procs for 0 steps with 1 atoms 194.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.54e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63.0000 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26.0000 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 26.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.73101374542322 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.2162890 3.2162890 3.2162890 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2162890 3.2162890 3.2162890) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2162890 3.2162890 3.2162890) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.216289 0 3.216289 0 3.216289 -1.9484745 -128874.25 -128874.25 -128874.25 -128874.25 -128874.25 0 0 0 Loop time of 1.256e-05 on 1 procs for 0 steps with 1 atoms 207.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.256e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32.0000 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.94847454667418 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.1412760 3.1412760 3.1412760 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1412760 3.1412760 3.1412760) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1412760 3.1412760 3.1412760) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.141276 0 3.141276 0 3.141276 -2.1420295 -144017.76 -144017.76 -144017.76 -144017.76 -144017.76 0 0 0 Loop time of 1.3471e-05 on 1 procs for 0 steps with 1 atoms 163.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.347e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32.0000 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.14202946451671 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0774860 3.0774860 3.0774860 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0774860 3.0774860 3.0774860) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0774860 3.0774860 3.0774860) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.077486 0 3.077486 0 3.077486 -2.3156861 -156722.88 -156722.88 -156722.88 -156722.88 -156722.88 0 0 0 Loop time of 1.0023e-05 on 1 procs for 0 steps with 1 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32.0000 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.3156860886651 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0219950 3.0219950 3.0219950 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0219950 3.0219950 3.0219950) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0219950 3.0219950 3.0219950) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 3.021995 0 3.021995 0 3.021995 -2.4721722 -167001.33 -167001.33 -167001.33 -167001.33 -167001.33 0 0 0 Loop time of 1.0525e-05 on 1 procs for 0 steps with 1 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.053e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32.0000 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.47217219623059 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.9728890 2.9728890 2.9728890 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9728890 2.9728890 2.9728890) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9728890 2.9728890 2.9728890) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.972889 0 2.972889 0 2.972889 -2.6134716 -174857.53 -174857.53 -174857.53 -174857.53 -174857.53 0 0 0 Loop time of 6.956e-06 on 1 procs for 0 steps with 1 atoms 172.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.956e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32.0000 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.61347160426785 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.9288500 2.9288500 2.9288500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9288500 2.9288500 2.9288500) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9288500 2.9288500 2.9288500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.92885 0 2.92885 0 2.92885 -2.7410811 -180291.37 -180291.37 -180291.37 -180291.37 -180291.37 0 0 0 Loop time of 9.292e-06 on 1 procs for 0 steps with 1 atoms 215.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.292e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32.0000 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.741081148142 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8889280 2.8889280 2.8889280 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8889280 2.8889280 2.8889280) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8889280 2.8889280 2.8889280) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.888928 0 2.888928 0 2.888928 -2.8561821 -183300.86 -183300.86 -183300.86 -183300.86 -183300.86 0 0 0 Loop time of 1.0143e-05 on 1 procs for 0 steps with 1 atoms 177.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.014e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.8561821326514 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8524200 2.8524200 2.8524200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8524200 2.8524200 2.8524200) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8524200 2.8524200 2.8524200) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.85242 0 2.85242 0 2.85242 -2.9597181 -183882.53 -183882.53 -183882.53 -183882.53 -183882.53 0 0 0 Loop time of 9.953e-06 on 1 procs for 0 steps with 1 atoms 200.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.953e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.95971813562338 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8187880 2.8187880 2.8187880 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8187880 2.8187880 2.8187880) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8187880 2.8187880 2.8187880) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.818788 0 2.818788 0 2.818788 -3.0524713 -182032.63 -182032.63 -182032.63 -182032.63 -182032.63 0 0 0 Loop time of 9.452e-06 on 1 procs for 0 steps with 1 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.452e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.05247128893467 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.7876100 2.7876100 2.7876100 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7876100 2.7876100 2.7876100) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7876100 2.7876100 2.7876100) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.78761 0 2.78761 0 2.78761 -3.1351036 -177746.73 -177746.73 -177746.73 -177746.73 -177746.73 0 0 0 Loop time of 8.36e-06 on 1 procs for 0 steps with 1 atoms 215.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.36e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.13510358750407 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.7585540 2.7585540 2.7585540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7585540 2.7585540 2.7585540) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7585540 2.7585540 2.7585540) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.758554 0 2.758554 0 2.758554 -3.2081691 -171020.79 -171020.79 -171020.79 -171020.79 -171020.79 0 0 0 Loop time of 8.69e-06 on 1 procs for 0 steps with 1 atoms 230.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.69e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.20816913351868 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.7313490 2.7313490 2.7313490 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7313490 2.7313490 2.7313490) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7313490 2.7313490 2.7313490) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.731349 0 2.731349 0 2.731349 -3.2721539 -161850.53 -161850.53 -161850.53 -161850.53 -161850.53 0 0 0 Loop time of 8.61e-06 on 1 procs for 0 steps with 1 atoms 127.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.27215391959296 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.7057720 2.7057720 2.7057720 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7057720 2.7057720 2.7057720) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7057720 2.7057720 2.7057720) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.705772 0 2.705772 0 2.705772 -3.3274838 -150231.07 -150231.07 -150231.07 -150231.07 -150231.07 0 0 0 Loop time of 1.1938e-05 on 1 procs for 0 steps with 1 atoms 167.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.194e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.32748377474463 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.6816410 2.6816410 2.6816410 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6816410 2.6816410 2.6816410) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6816410 2.6816410 2.6816410) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.681641 0 2.681641 0 2.681641 -3.3745275 -136159.23 -136159.23 -136159.23 -136159.23 -136159.23 0 0 0 Loop time of 6.886e-06 on 1 procs for 0 steps with 1 atoms 261.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.886e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.37452752838818 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.6587990 2.6587990 2.6587990 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6587990 2.6587990 2.6587990) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6587990 2.6587990 2.6587990) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.658799 0 2.658799 0 2.658799 -3.4136222 -119629.41 -119629.41 -119629.41 -119629.41 -119629.41 0 0 0 Loop time of 6.515e-06 on 1 procs for 0 steps with 1 atoms 153.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.515e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56.0000 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.41362221021937 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.6371180 2.6371180 2.6371180 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6371180 2.6371180 2.6371180) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6371180 2.6371180 2.6371180) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.637118 0 2.637118 0 2.637118 -3.445061 -100639.98 -100639.98 -100639.98 -100639.98 -100639.98 0 0 0 Loop time of 1.3541e-05 on 1 procs for 0 steps with 1 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.354e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.44506096750208 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.6164830 2.6164830 2.6164830 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6164830 2.6164830 2.6164830) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6164830 2.6164830 2.6164830) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.616483 0 2.616483 0 2.616483 -3.4691175 -79184.435 -79184.435 -79184.435 -79184.435 -79184.435 0 0 0 Loop time of 7.136e-06 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.136e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.46911751066071 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5968000 2.5968000 2.5968000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5968000 2.5968000 2.5968000) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5968000 2.5968000 2.5968000) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.5968 0 2.5968 0 2.5968 -3.4860335 -55261.703 -55261.703 -55261.703 -55261.703 -55261.703 0 0 0 Loop time of 6.435e-06 on 1 procs for 0 steps with 1 atoms 170.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.435e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.48603350686596 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5779830 2.5779830 2.5779830 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5779830 2.5779830 2.5779830) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5779830 2.5779830 2.5779830) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.577983 0 2.577983 0 2.577983 -3.4960344 -28865.462 -28865.462 -28865.462 -28865.462 -28865.462 0 0 0 Loop time of 1.3291e-05 on 1 procs for 0 steps with 1 atoms 203.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.329e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.49603440196706 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5599600 2.5599600 2.5599600 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5599600 2.5599600 2.5599600) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5599600 2.5599600 2.5599600) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.55996 0 2.55996 0 2.55996 -3.4993242 6.5460504 6.5460504 6.5460504 6.5460504 6.5460504 0 0 0 Loop time of 9.372e-06 on 1 procs for 0 steps with 1 atoms 192.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.372e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.49932422668723 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5476910 2.5476910 2.5476910 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5476910 2.5476910 2.5476910) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5476910 2.5476910 2.5476910) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.547691 0 2.547691 0 2.547691 -3.4977119 21859.988 21859.988 21859.988 21859.988 21859.988 0 0 0 Loop time of 1.0264e-05 on 1 procs for 0 steps with 1 atoms 175.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.026e-05 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.4977119409907 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5347770 2.5347770 2.5347770 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5347770 2.5347770 2.5347770) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5347770 2.5347770 2.5347770) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.534777 0 2.534777 0 2.534777 -3.4923718 46944.975 46944.975 46944.975 46944.975 46944.975 0 0 0 Loop time of 6.796e-06 on 1 procs for 0 steps with 1 atoms 279.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.796e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.4923718172186 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5211490 2.5211490 2.5211490 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5211490 2.5211490 2.5211490) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5211490 2.5211490 2.5211490) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.521149 0 2.521149 0 2.521149 -3.4823953 75903.044 75903.044 75903.044 75903.044 75903.044 0 0 0 Loop time of 7.177e-06 on 1 procs for 0 steps with 1 atoms 139.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.177e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.48239533747474 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5067230 2.5067230 2.5067230 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5067230 2.5067230 2.5067230) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5067230 2.5067230 2.5067230) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.506723 0 2.506723 0 2.506723 -3.4666165 109553.1 109553.1 109553.1 109553.1 109553.1 0 0 0 Loop time of 6.445e-06 on 1 procs for 0 steps with 1 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.445e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.46661645929479 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.4913980 2.4913980 2.4913980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4913980 2.4913980 2.4913980) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4913980 2.4913980 2.4913980) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.491398 0 2.491398 0 2.491398 -3.4435186 148950.76 148950.76 148950.76 148950.76 148950.76 0 0 0 Loop time of 6.054e-06 on 1 procs for 0 steps with 1 atoms 115.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.054e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.44351864544513 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.4750550 2.4750550 2.4750550 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4750550 2.4750550 2.4750550) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4750550 2.4750550 2.4750550) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.475055 0 2.475055 0 2.475055 -3.4111083 195467.01 195467.01 195467.01 195467.01 195467.01 0 0 0 Loop time of 6.034e-06 on 1 procs for 0 steps with 1 atoms 149.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.034e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.41110825131105 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.4575500 2.4575500 2.4575500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4575500 2.4575500 2.4575500) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4575500 2.4575500 2.4575500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.45755 0 2.45755 0 2.45755 -3.3667238 250917.48 250917.48 250917.48 250917.48 250917.48 0 0 0 Loop time of 6.354e-06 on 1 procs for 0 steps with 1 atoms 141.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.354e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.36672376515296 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.4387050 2.4387050 2.4387050 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4387050 2.4387050 2.4387050) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4387050 2.4387050 2.4387050) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.438705 0 2.438705 0 2.438705 -3.306746 317756.72 317756.72 317756.72 317756.72 317756.72 0 0 0 Loop time of 6.415e-06 on 1 procs for 0 steps with 1 atoms 218.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.415e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.30674603020204 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.4182970 2.4182970 2.4182970 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4182970 2.4182970 2.4182970) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4182970 2.4182970 2.4182970) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.418297 0 2.418297 0 2.418297 -3.2261524 399376.3 399376.3 399376.3 399376.3 399376.3 0 0 0 Loop time of 6.425e-06 on 1 procs for 0 steps with 1 atoms 140.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.425e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.22615242099566 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.3960430 2.3960430 2.3960430 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3960430 2.3960430 2.3960430) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3960430 2.3960430 2.3960430) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.396043 0 2.396043 0 2.396043 -3.1178115 500576.71 500576.71 500576.71 500576.71 500576.71 0 0 0 Loop time of 6.295e-06 on 1 procs for 0 steps with 1 atoms 222.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.295e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.11781153805285 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.3715760 2.3715760 2.3715760 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3715760 2.3715760 2.3715760) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3715760 2.3715760 2.3715760) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.371576 0 2.371576 0 2.371576 -2.9713139 628358.8 628358.8 628358.8 628358.8 628358.8 0 0 0 Loop time of 6.074e-06 on 1 procs for 0 steps with 1 atoms 115.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.074e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.97131393718138 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.3444060 2.3444060 2.3444060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3444060 2.3444060 2.3444060) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3444060 2.3444060 2.3444060) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.344406 0 2.344406 0 2.344406 -2.7709382 793314.26 793314.26 793314.26 793314.26 793314.26 0 0 0 Loop time of 6.305e-06 on 1 procs for 0 steps with 1 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.305e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.77093822674177 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.3138630 2.3138630 2.3138630 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3138630 2.3138630 2.3138630) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3138630 2.3138630 2.3138630) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.313863 0 2.313863 0 2.313863 -2.4919921 1012150 1012150 1012150 1012150 1012150 0 0 0 Loop time of 6.355e-06 on 1 procs for 0 steps with 1 atoms 188.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.355e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.49199208750146 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.2789860 2.2789860 2.2789860 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2789860 2.2789860 2.2789860) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2789860 2.2789860 2.2789860) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.278986 0 2.278986 0 2.278986 -2.0935879 1312756.5 1312756.5 1312756.5 1312756.5 1312756.5 0 0 0 Loop time of 6.525e-06 on 1 procs for 0 steps with 1 atoms 122.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.525e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92.0000 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92 Ave neighs/atom = 92.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.09358785343214 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.2383410 2.2383410 2.2383410 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2383410 2.2383410 2.2383410) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2383410 2.2383410 2.2383410) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.238341 0 2.238341 0 2.238341 -1.5036129 1744933.7 1744933.7 1744933.7 1744933.7 1744933.7 0 0 0 Loop time of 6.315e-06 on 1 procs for 0 steps with 1 atoms 205.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.315e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92.0000 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92 Ave neighs/atom = 92.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.50361290090961 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.1896330 2.1896330 2.1896330 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1896330 2.1896330 2.1896330) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1896330 2.1896330 2.1896330) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.189633 0 2.189633 0 2.189633 -0.58321902 2406360.3 2406360.3 2406360.3 2406360.3 2406360.3 0 0 0 Loop time of 6.575e-06 on 1 procs for 0 steps with 1 atoms 212.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.575e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215.000 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92.0000 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92 Ave neighs/atom = 92.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.583219018367519 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.1288530 2.1288530 2.1288530 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1288530 2.1288530 2.1288530) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1288530 2.1288530 2.1288530) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.128853 0 2.128853 0 2.128853 0.96929766 3515146.9 3515146.9 3515146.9 3515146.9 3515146.9 0 0 0 Loop time of 6.465e-06 on 1 procs for 0 steps with 1 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.465e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511.000 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.969297663226634 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.0479700 2.0479700 2.0479700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0479700 2.0479700 2.0479700) 1 by 1 by 1 MPI processor grid Created 1 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0479700 2.0479700 2.0479700) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 1 0 2.04797 0 2.04797 0 2.04797 3.9427409 5665676.1 5665676.1 5665676.1 5665676.1 5665676.1 0 0 0 Loop time of 7.958e-06 on 1 procs for 0 steps with 1 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.958e-06 | | |100.00 Nlocal: 1.00000 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511.000 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146 Ave neighs/atom = 146.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.94274088415363 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:08